(1S,5R)-3-(3-chloro-2-methylbenzenesulfonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 722504
• 分子式: C15H19ClN2O3S
• 平均质量: 342.84096
• 单一同位素质量: 342.08049116
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)[C@H](C1)CC2)C)c1c(c(Cl)ccc1)C
• Canonical SMILES: CN1[C@@H]2CC[C@H](C1=O)CN(C2)S(=O)(=O)c1cccc(c1C)Cl
• InChI: InChI=1S/C15H19ClN2O3S/c1-10-13(16)4-3-5-14(10)22(20,21)18-8-11-6-7-12(9-18)17(2)15(11)19/h3-5,11-12H,6-9H2,1-2H3/t11-,12+/m0/s1
• InChIKey: FCXLDYVRYKXKAF-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(3-chloro-2-methylbenzenesulfonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(3-chloro-2-methylbenzenesulfonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(3-chloro-2-methylphenyl)sulfonyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9017644
• LogD (pH = 7.4): 1.9017645
• Log P: 1.9017645
• 摩尔折射率: 85.4 cm^3
• 极化性: 33.793358 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.75
• LOG S: -4.05
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 1